Chlorine in PDB 3uol: Aurora A in Complex with SO2-162

All present enzymatic activity of Aurora A in Complex with SO2-162:
2.7.11.1;

The structure of Aurora A in Complex with SO2-162, PDB code: 3uol was solved by M.P.Martin, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.71 / 2.40
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	85.750, 85.750, 76.720, 90.00, 90.00, 120.00
R / Rfree (%)	23.7 / 28.3

The binding sites of Chlorine atom in the Aurora A in Complex with SO2-162 (pdb code 3uol). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Aurora A in Complex with SO2-162, PDB code: 3uol:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Aurora A in Complex with SO2-162


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aurora A in Complex with SO2-162 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:50.1 occ:1.00 CL2 A:0C72 0.0 50.1 1.0 C02 A:0C72 1.7 41.3 1.0 C07 A:0C72 2.7 38.7 1.0 C03 A:0C72 2.7 44.8 1.0 N08 A:0C72 2.9 30.3 1.0 O A:HOH62 3.0 45.8 1.0 O A:HOH24 3.4 39.1 1.0 CB A:ALA273 3.5 53.0 1.0 C09 A:0C72 3.7 34.2 1.0 O A:HOH109 3.7 54.2 1.0 CD1 A:LEU263 3.9 24.5 1.0 CG2 A:VAL279 4.0 52.6 1.0 C06 A:0C72 4.0 35.9 1.0 C04 A:0C72 4.0 45.7 1.0 CG A:LEU263 4.0 28.2 1.0 CD2 A:LEU263 4.1 27.4 1.0 O A:GLU260 4.2 40.2 1.0 C10 A:0C72 4.3 31.8 1.0 N26 A:0C72 4.4 32.8 1.0 C05 A:0C72 4.5 45.7 1.0 CA A:ASN261 4.7 38.1 1.0 C A:ASN261 4.9 36.9 1.0 O A:VAL279 5.0 53.4 1.0 O A:ASN261 5.0 35.1 1.0 CA A:ALA273 5.0 50.1 1.0

Chlorine binding site 2 out of 2 in the Aurora A in Complex with SO2-162


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aurora A in Complex with SO2-162 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:47.6 occ:1.00 CL2 B:0C71 0.0 47.6 1.0 C02 B:0C71 1.7 38.0 1.0 C07 B:0C71 2.7 33.9 1.0 C03 B:0C71 2.7 42.2 1.0 N08 B:0C71 2.9 27.8 1.0 O B:HOH33 3.1 47.2 1.0 O B:HOH23 3.4 39.6 1.0 CB B:ALA273 3.4 52.7 1.0 C09 B:0C71 3.7 30.2 1.0 CD1 B:LEU263 3.8 25.0 1.0 CG B:LEU263 3.9 29.6 1.0 C06 B:0C71 4.0 32.9 1.0 C04 B:0C71 4.0 43.8 1.0 CG2 B:VAL279 4.0 53.2 1.0 CD2 B:LEU263 4.0 28.7 1.0 O B:GLU260 4.2 39.4 1.0 O B:HOH61 4.3 60.4 1.0 C10 B:0C71 4.3 29.1 1.0 N26 B:0C71 4.4 30.5 1.0 C05 B:0C71 4.5 41.0 1.0 CA B:ASN261 4.7 37.0 1.0 C B:ASN261 4.9 37.2 1.0 O B:ASN261 4.9 34.8 1.0 CA B:ALA273 4.9 49.7 1.0

M.P.Martin, J.Y.Zhu, H.R.Lawrence, R.Pireddu, Y.Luo, R.Alam, S.Ozcan, S.M.Sebti, N.J.Lawrence, E.Schonbrunn. A Novel Mechanism By Which Small Molecule Inhibitors Induce the Dfg Flip in Aurora A. Acs Chem.Biol. V. 7 698 2012.
ISSN: ISSN 1554-8929
PubMed: 22248356
DOI: 10.1021/CB200508B